3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide

C13H19N5OS — CID 169358475

IUPAC3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2NC(N)=S)CC1
InChIInChI=1S/C13H19N5OS/c1-17-4-6-18(7-5-17)11-3-2-9(12(14)19)8-10(11)16-13(15)20/h2-3,8H,4-7H2,1H3,(H2,14,19)(H3,15,16,20)
InChIKeyVRGGCHDAUWPJQP-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.19
Rot. Bonds3

About 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide

3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 169358475) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID169358475
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)cc2NC(N)=S)CC1
InChIInChI=1S/C13H19N5OS/c1-17-4-6-18(7-5-17)11-3-2-9(12(14)19)8-10(11)16-13(15)20/h2-3,8H,4-7H2,1H3,(H2,14,19)(H3,15,16,20)
InChIKeyVRGGCHDAUWPJQP-UHFFFAOYSA-N
XLogP0.19
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
CID 169357396
[2-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 4275618
3-(2,2-dicyanoethenylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 168543868
4-amino-3-(4-methylpiperazin-1-yl)benzamide
CID 55189987
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17335685
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 169358475) is 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)cc2NC(N)=S)CC1.
What is the InChIKey of 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is VRGGCHDAUWPJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-17-4-6-18(7-5-17)11-3-2-9(12(14)19)8-10(11)16-13(15)20/h2-3,8H,4-7H2,1H3,(H2,14,19)(H3,15,16,20).
What are the key properties of 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide?
3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 293.40 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 169358475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).